wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pre pre pre const hbon hbon hbon hbond mis mayb cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k d_a d_a d_a raint d_ge d_ge d_ge _geom sin e_me ack ck _fi ide shes ne_ lph lph lph s om om_b om_b _beta g_a tal bon t cla a2k a04 a06 ackb eta _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 15.0 5.0 2.0 5.0 5.0 10.0 5.0 20.0 2.0 50.0 2.0 2.0 2.0 30.0 5.0 10.0 50.0 100.0 1.0 0.5 T0325.try24-opt2.pdb.gz 8.6 8.8 8.8 45.7 59.6 50.0 17.6 0.8 -26.4 1.4 2.6 -0.6 7.6 0.3 10.5 0.3 0.3 0.3 -13.4 -2.4 -3.3 -3.5 -5.3 0.0 0.0 168.21 T0325.try24-opt2.repack- 8.6 8.8 8.8 46.3 60.6 50.4 17.6 0.8 -24.5 1.4 2.6 -0.6 5.8 0.3 10.5 0.3 0.3 0.3 -12.9 -2.2 -3.3 -3.5 -5.3 0.0 0.0 171.13 T0325.try25-opt2.pdb.gz 8.7 8.9 8.9 45.3 59.1 49.7 17.6 0.8 -24.1 2.1 2.7 -0.6 7.4 0.4 12.8 0.2 0.2 0.2 -10.9 -2.6 -3.5 -4.3 -5.8 0.0 0.0 172.92 T0325.try24-opt1.pdb.gz 8.6 8.8 8.8 46.2 60.2 50.4 17.7 0.9 -26.3 1.3 2.5 -0.6 8.7 0.4 11.0 0.5 0.4 0.5 -12.6 -2.2 -3.1 -3.2 -4.4 0.0 0.0 174.55 T0325.try25-opt2.repack- 8.6 8.9 8.9 46.7 60.6 50.4 17.6 0.8 -23.0 2.1 2.7 -0.6 6.2 0.4 12.8 0.2 0.2 0.2 -8.8 -2.5 -3.5 -4.3 -5.8 0.0 0.0 178.51 T0325.try24-opt1-scwrl.p 8.7 8.8 8.8 46.6 61.2 51.1 17.7 0.9 -28.0 1.3 2.5 -0.6 15.4 0.4 11.0 0.5 0.4 0.5 -12.0 -2.0 -3.1 -3.2 -4.4 0.0 0.0 182.42 T0325.try25-opt1.pdb.gz 8.8 9.0 9.0 46.0 59.8 49.8 17.6 0.8 -24.0 1.3 2.7 -0.6 10.3 0.5 14.4 0.5 0.5 0.5 -8.4 -2.5 -3.5 -4.0 -4.7 0.0 0.0 183.70 T0325.try24-opt2.gromacs 8.6 8.8 8.9 46.3 60.0 50.1 17.6 0.8 -11.5 3.8 3.4 -0.6 2.3 0.2 8.5 1.8 1.7 1.7 -10.6 -2.4 -3.1 -3.3 -5.1 0.0 0.0 188.05 T0325.try25-opt1-scwrl.p 8.8 9.0 9.0 47.8 61.4 50.6 17.6 0.8 -27.7 1.3 2.7 -0.6 13.5 0.5 14.4 0.5 0.5 0.5 -6.9 -2.3 -3.5 -4.0 -4.7 0.0 0.0 189.15 T0325.try24-opt2.gromacs 8.7 8.8 8.9 46.9 60.6 50.1 17.6 0.8 -10.9 3.8 3.4 -0.6 2.1 0.2 8.5 1.8 1.7 1.7 -10.4 -2.1 -3.1 -3.3 -5.1 0.0 0.0 190.15 T0325.try25-opt2.gromacs 8.7 9.0 9.0 46.0 59.9 49.8 17.6 0.8 -7.7 5.5 3.6 -0.4 1.9 0.3 8.5 1.8 1.7 1.7 -9.8 -2.5 -3.3 -4.0 -5.5 0.0 0.0 192.48 T0325.try25-opt2.gromacs 8.6 9.0 9.0 47.1 60.8 50.1 17.6 0.8 -8.4 5.5 3.6 -0.4 2.0 0.3 8.5 1.8 1.7 1.7 -9.6 -2.4 -3.3 -4.0 -5.5 0.0 0.0 194.46 T0325.try23-opt2.pdb.gz 8.5 8.9 9.0 45.2 59.1 49.7 17.6 0.8 -25.1 1.3 2.1 -0.7 5.7 0.2 6.3 0.5 0.4 0.4 40.4 -2.6 -3.6 -4.5 -6.9 0.0 0.0 212.76 T0325.try23-opt1.pdb.gz 8.5 8.9 8.9 45.7 59.6 49.9 17.6 0.8 -25.0 1.3 2.2 -0.6 6.8 0.2 6.8 0.5 0.4 0.4 41.0 -2.5 -3.5 -4.4 -6.9 0.0 0.0 216.60 T0325.try15-opt2.pdb.gz 8.7 9.0 8.9 45.8 59.6 49.5 17.6 0.7 -25.3 1.4 2.3 -0.5 9.6 0.3 8.8 0.4 0.3 0.3 37.1 -2.4 -3.4 -4.2 -6.7 0.0 0.0 217.81 T0325.try23-opt2.repack- 8.6 8.9 9.0 46.4 60.6 50.3 17.6 0.9 -23.5 1.3 2.1 -0.7 5.1 0.2 6.3 0.5 0.4 0.4 40.9 -2.5 -3.6 -4.5 -6.9 0.0 0.0 217.85 T0325.try22-opt2.pdb.gz 8.7 8.8 8.8 45.7 60.1 50.2 17.7 0.4 -24.6 1.7 2.2 -0.6 7.2 0.3 7.4 0.5 0.4 0.4 39.9 -2.4 -3.4 -4.3 -6.8 0.0 0.0 218.18 T0325.try16-opt2.pdb.gz 8.4 8.8 8.9 45.8 59.9 50.0 17.6 0.9 -24.7 1.4 2.3 -0.6 6.7 0.2 7.9 0.5 0.4 0.4 41.0 -2.5 -3.5 -4.4 -6.8 0.0 0.0 218.64 T0325.try16-opt2.pdb.gz. 8.4 8.8 8.9 45.8 59.9 50.0 17.6 0.9 -24.7 1.4 2.3 -0.6 6.7 0.2 7.9 0.5 0.4 0.4 41.0 -2.5 -3.5 -4.4 -6.8 0.0 0.0 218.64 T0325.try9-opt2.pdb.gz 8.5 8.8 8.9 46.1 60.0 50.2 17.7 0.9 -26.3 1.3 2.4 -0.6 6.2 0.3 10.1 0.5 0.4 0.4 40.0 -2.4 -3.4 -4.1 -6.8 0.0 0.0 218.81 T0325.try16-opt1-scwrl.p 8.7 8.9 8.9 46.8 60.3 50.4 17.7 0.9 -27.9 1.3 2.2 -0.6 11.4 0.2 6.8 0.5 0.4 0.4 41.2 -2.3 -3.5 -4.4 -6.9 0.0 0.0 221.25 T0325.try15-opt2.repack- 8.7 9.0 8.9 46.7 61.0 50.1 17.6 0.8 -23.2 1.4 2.3 -0.5 8.3 0.3 8.8 0.4 0.3 0.3 37.0 -2.3 -3.4 -4.2 -6.7 0.0 0.0 221.43 T0325.try16-opt2.repack- 8.6 8.8 8.9 46.8 60.7 50.6 17.7 1.0 -23.5 1.4 2.3 -0.6 5.3 0.2 7.9 0.5 0.4 0.4 41.3 -2.4 -3.5 -4.4 -6.8 0.0 0.0 221.61 T0325.try16-opt2.repack- 8.6 8.8 8.9 46.8 60.7 50.6 17.7 1.0 -23.5 1.4 2.3 -0.6 5.3 0.2 7.9 0.5 0.4 0.4 41.3 -2.4 -3.5 -4.4 -6.8 0.0 0.0 221.61 T0325.try13-opt2.pdb.gz 8.5 8.7 8.8 45.9 60.7 51.0 17.8 1.7 -25.3 1.6 2.1 -0.6 6.5 0.3 7.5 0.7 0.6 0.6 40.9 -2.2 -3.2 -4.1 -6.8 0.0 0.0 221.68 T0325.try22-opt2.repack- 8.7 8.8 8.8 46.9 61.0 50.5 17.7 0.4 -21.8 1.7 2.2 -0.6 6.4 0.3 7.4 0.5 0.4 0.4 39.9 -2.3 -3.4 -4.3 -6.8 0.0 0.0 222.78 T0325.try12-opt2.pdb.gz 8.3 8.8 8.6 48.2 64.2 51.9 18.2 2.1 -23.7 1.8 3.0 0.1 7.8 0.3 12.1 0.4 0.3 0.3 30.0 -2.6 -3.8 -4.9 -8.4 0.0 0.0 223.01 T0325.try21-opt2.pdb.gz 8.5 8.9 9.0 46.4 60.9 50.3 17.7 0.7 -25.1 1.5 2.4 -0.6 6.2 0.3 8.9 0.5 0.4 0.4 43.1 -2.3 -3.3 -4.2 -6.8 0.0 0.0 223.72 T0325.try9-opt1.pdb.gz 8.6 8.9 8.9 46.4 60.4 50.3 17.7 0.9 -25.1 1.5 2.4 -0.6 8.0 0.3 10.1 0.7 0.6 0.6 39.9 -2.2 -3.3 -4.1 -6.7 0.0 0.0 224.10 T0325.try9-opt2.repack-n 8.5 8.8 8.9 47.4 61.1 50.6 17.7 0.9 -23.3 1.3 2.4 -0.6 5.5 0.3 10.1 0.5 0.4 0.4 40.2 -2.2 -3.4 -4.1 -6.8 0.0 0.0 224.44 T0325.try12-opt2.repack- 8.4 8.8 8.6 48.9 64.6 52.3 18.2 2.0 -21.6 1.8 3.0 0.1 5.6 0.3 12.1 0.4 0.3 0.3 30.0 -2.6 -3.8 -4.9 -8.4 0.0 0.0 224.54 T0325.try19-opt2.pdb.gz 8.7 9.0 8.9 46.0 60.2 50.5 17.6 2.0 -25.2 1.7 2.3 -0.6 7.6 0.3 8.8 0.5 0.4 0.4 42.3 -2.4 -3.3 -4.1 -6.8 0.0 0.0 224.82 T0325.try15-opt1.pdb.gz 8.7 9.0 8.9 46.3 60.2 49.7 17.6 0.9 -24.7 1.4 2.3 -0.6 11.9 0.3 8.9 0.6 0.5 0.5 38.8 -2.3 -3.3 -4.0 -6.5 0.0 0.0 225.00 T0325.try7-opt2.pdb.gz 8.5 8.7 8.7 47.1 62.4 50.7 17.8 0.2 -25.4 1.8 3.1 -0.4 9.0 0.4 12.5 0.3 0.3 0.3 33.5 -2.3 -3.3 -3.1 -4.8 0.0 0.0 225.68 T0325.try17-opt2.pdb.gz 8.4 8.9 8.8 46.2 59.7 50.5 17.8 1.9 -25.1 1.4 2.2 -0.6 6.3 0.3 7.8 0.7 0.6 0.5 46.5 -2.3 -3.3 -4.2 -6.8 0.0 0.0 226.01 T0325.try22-opt1.pdb.gz 8.6 8.7 8.8 46.6 61.1 50.7 17.7 0.4 -24.0 1.7 2.3 -0.6 9.0 0.3 8.8 0.6 0.5 0.5 40.7 -2.3 -3.3 -4.2 -6.7 0.0 0.0 226.33 T0325.try13-opt1.pdb.gz 8.5 8.8 8.8 46.3 60.9 51.3 17.9 2.0 -25.2 1.4 2.2 -0.6 8.3 0.3 8.2 0.7 0.6 0.6 41.4 -2.2 -3.2 -3.9 -6.6 0.0 0.0 226.40 T0325.try13-opt2.repack- 8.5 8.7 8.8 47.0 61.9 51.2 17.9 1.7 -22.7 1.6 2.1 -0.6 5.9 0.3 7.5 0.7 0.6 0.6 41.0 -2.1 -3.2 -4.1 -6.8 0.0 0.0 226.41 T0325.try16-opt1.pdb.gz 8.6 9.0 8.9 46.4 60.4 50.6 17.7 1.0 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17.7 1.1 -27.6 1.3 2.3 -0.6 13.8 0.3 8.8 0.7 0.6 0.6 41.4 -2.2 -3.3 -4.2 -6.6 0.0 0.0 229.80 T0325.try16-opt1-scwrl.p 8.6 9.0 8.9 47.0 61.2 51.0 17.7 1.1 -27.6 1.3 2.3 -0.6 13.8 0.3 8.8 0.7 0.6 0.6 41.4 -2.2 -3.3 -4.2 -6.6 0.0 0.0 229.80 T0325.try9-opt1-scwrl.pd 8.9 8.9 8.9 47.3 61.5 50.9 17.7 0.8 -27.4 1.5 2.4 -0.6 13.5 0.3 10.1 0.7 0.6 0.6 39.7 -2.3 -3.3 -4.1 -6.7 0.0 0.0 229.83 T0325.try17-opt1.pdb.gz 8.4 8.9 8.8 46.8 61.0 51.1 17.9 2.2 -24.8 1.5 2.3 -0.6 7.2 0.3 8.0 0.8 0.7 0.7 44.7 -2.2 -3.2 -4.0 -6.7 0.0 0.0 229.86 T0325.try22-opt1-scwrl.p 8.7 8.7 8.8 47.0 61.8 50.9 17.7 0.5 -27.3 1.7 2.3 -0.6 15.3 0.3 8.8 0.6 0.5 0.5 40.3 -2.2 -3.3 -4.2 -6.7 0.0 0.0 230.29 T0325.try19-opt1.pdb.gz 8.7 9.0 9.0 46.5 60.7 50.5 17.7 2.0 -24.3 1.7 2.4 -0.4 9.0 0.3 9.2 0.6 0.5 0.5 43.4 -2.3 -3.2 -4.0 -6.6 0.0 0.0 231.12 T0325.try21-opt1.pdb.gz 8.6 8.9 9.0 46.8 61.0 50.6 17.8 0.6 -24.8 1.6 2.5 -0.6 8.1 0.3 11.7 0.7 0.5 0.5 44.4 -2.3 -3.3 -4.0 -6.7 0.0 0.0 231.74 T0325.try13-opt1-scwrl.p 8.6 8.8 8.8 47.4 62.2 51.7 17.9 2.1 -27.2 1.4 2.2 -0.6 13.5 0.3 8.2 0.7 0.6 0.6 41.1 -2.1 -3.2 -3.9 -6.6 0.0 0.0 232.42 T0325.try23-opt2.gromacs 8.5 9.0 9.0 45.8 59.5 49.8 17.6 0.9 -10.8 2.3 3.2 -0.5 1.4 0.1 6.4 1.9 1.8 1.8 42.7 -2.5 -3.4 -4.4 -6.7 0.0 0.0 233.21 T0325.try17-opt1-scwrl.p 8.5 8.9 8.8 47.4 61.6 51.5 18.0 2.2 -27.4 1.5 2.3 -0.6 12.1 0.3 8.0 0.8 0.7 0.7 44.7 -2.1 -3.2 -4.0 -6.7 0.0 0.0 233.91 T0325.try23-opt2.gromacs 8.6 9.0 9.0 46.3 60.9 50.4 17.7 0.9 -11.3 2.3 3.2 -0.5 1.7 0.1 6.4 1.9 1.8 1.8 42.3 -2.3 -3.4 -4.4 -6.7 0.0 0.0 235.48 T0325.try22-opt2.gromacs 8.7 8.8 8.9 46.0 60.4 50.4 17.7 0.4 -11.5 3.1 3.2 -0.4 2.2 0.1 7.2 1.9 1.9 1.9 41.2 -2.4 -3.3 -4.1 -6.7 0.0 0.0 235.60 T0325.try9-opt2.gromacs0 8.5 8.9 8.9 46.5 60.4 50.4 17.7 0.9 -13.1 3.6 3.3 -0.3 2.0 0.2 8.0 1.9 1.8 1.8 41.4 -2.4 -3.2 -3.8 -6.4 0.0 0.0 236.68 T0325.try12-opt2.gromacs 8.3 8.8 8.8 48.6 64.8 51.8 18.2 2.1 -9.7 4.6 3.5 0.2 2.7 0.3 8.8 1.8 1.7 1.7 28.8 -2.6 -3.6 -4.6 -7.9 0.0 0.0 237.00 T0325.try19-opt1-scwrl.p 8.7 9.0 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